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Generalize collocation matrix #172

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Merged
ryanmrichard merged 1 commit into from
Sep 24, 2025
Merged

Generalize collocation matrix #172

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17 changes: 11 additions & 6 deletions include/simde/integration_grids/collocation_matrix.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -21,20 +21,25 @@

namespace simde {

DECLARE_PROPERTY_TYPE(CollocationMatrix);
template<typename QuantityToCollocate>
DECLARE_TEMPLATED_PROPERTY_TYPE(CollocationMatrix, QuantityToCollocate);

PROPERTY_TYPE_INPUTS(CollocationMatrix) {
using grid_type = chemist::Grid;
using ao_basis_type = simde::type::ao_basis_set;
template<typename QuantityToCollocate>
TEMPLATED_PROPERTY_TYPE_INPUTS(CollocationMatrix, QuantityToCollocate) {
using grid_type = chemist::Grid;
return pluginplay::declare_input()
.add_field<grid_type>("Grid")
.add_field<const ao_basis_type&>("AO Basis Set");
.add_field<const QuantityToCollocate&>("Quantity to Collocate");
}

PROPERTY_TYPE_RESULTS(CollocationMatrix) {
template<typename QuantityToCollocate>
TEMPLATED_PROPERTY_TYPE_RESULTS(CollocationMatrix, QuantityToCollocate) {
using result_type = simde::type::tensor;
return pluginplay::declare_result().add_field<result_type>(
"Collocation Matrix");
}

using AOCollocationMatrix = CollocationMatrix<simde::type::ao_basis_set>;
using EDensityCollocationMatrix = CollocationMatrix<simde::type::e_density>;

} // namespace simde
9 changes: 5 additions & 4 deletions tests/cxx/unit_tests/integration_grids/collocation_matrix.cpp
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Expand Up @@ -17,9 +17,10 @@
#include "../test_property_type.hpp"
#include <simde/integration_grids/collocation_matrix.hpp>

using property_type = simde::CollocationMatrix;
using property_types =
std::tuple<simde::AOCollocationMatrix, simde::EDensityCollocationMatrix>;

TEST_CASE("CollocationMatrix") {
test_property_type<property_type>({"Grid", "AO Basis Set"},
{"Collocation Matrix"});
TEMPLATE_LIST_TEST_CASE("CollocationMatrix", "", property_types) {
test_property_type<TestType>({"Grid", "Quantity to Collocate"},
{"Collocation Matrix"});
}